Merge pull request #486 from LAndersen1/patch-1

Fixing get_corrstd for small system changes
Valdes-Tresanco-MS · Apr 19, 2024 · 6ff56c9 · 6ff56c9
2 parents 41448f5 + a51dadf
commit 6ff56c9
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/GMXMMPBSA/utils.py b/GMXMMPBSA/utils.py
@@ -155,7 +155,7 @@ def get_std(val1, val2):
 
 
 def get_corrstd(val1, val2):
-    return sqrt(val1 ** 2 + val2 ** 2 - 2 * val1 * val2)
+    return sqrt(max(0, val1 ** 2 + val2 ** 2 - 2 * val1 * val2))
 
 
 def calc_sum(vector1, vector2, mut=False) -> (float, float):
@@ -915,4 +915,4 @@ def _get_energy_gbnsr6(results_section):
         c += 1
         if c == len(results_section):
             break
-    return energy
+    return energy